#------------------------------------------------------------------------------ #$Date: 2016-04-06 16:35:31 +0300 (Wed, 06 Apr 2016) $ #$Revision: 181869 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/99/2019930.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2019930 _cell_angle_alpha 90.000 _cell_angle_beta 110.636 _cell_angle_gamma 90.000 _cell_length_a 6.3846 _cell_length_b 3.6024 _cell_length_c 14.3873 _exptl_crystal_F_000 272.00 _reflns_d_resolution_high 0.7433 _cod_data_source_file yp3086_173sup2.hkl _cod_data_source_block yzq173 #BEGIN Tags that were not found in dictionaries: _shelx_title ' yzq1 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 144.08 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_observed_status 1 0 0 1857.11 1907.28 34.87 o 2 0 0 1049.58 1167.33 20.57 o 3 0 0 671.78 670.14 11.91 o 4 0 0 10845.82 10802.37 243.30 o 5 0 0 333.18 343.56 8.24 o 6 0 0 286.90 285.51 7.29 o 7 0 0 576.43 595.23 14.06 o 8 0 0 1243.26 1263.98 41.46 o 1 1 0 7640.92 8375.41 236.03 o 2 1 0 1756.63 2128.35 26.34 o 3 1 0 457.45 405.53 5.32 o 4 1 0 35.44 32.29 1.35 o 5 1 0 2064.22 1972.38 48.93 o 6 1 0 23.28 24.27 1.14 o 7 1 0 76.38 78.45 4.13 o 0 2 0 20758.24 21907.63 418.59 o 1 2 0 677.94 711.23 9.98 o 2 2 0 339.72 348.88 5.18 o 3 2 0 436.35 424.04 6.89 o 4 2 0 5188.59 5157.62 77.39 o 5 2 0 205.85 205.19 4.11 o 6 2 0 176.33 177.99 4.21 o 7 2 0 417.16 379.08 13.59 o 1 3 0 1493.48 1499.86 23.60 o 2 3 0 39.22 50.90 1.74 o 3 3 0 168.06 173.60 3.31 o 4 3 0 35.00 33.04 1.12 o 5 3 0 799.49 808.32 15.23 o 6 3 0 50.40 52.67 3.80 o 0 4 0 2431.58 2409.47 53.44 o 1 4 0 195.35 208.99 4.22 o 2 4 0 40.79 33.55 1.20 o 3 4 0 188.98 187.72 7.11 o -7 1 1 3.04 4.96 0.83 o -6 1 1 41.28 35.53 1.39 o -5 1 1 6.22 6.71 0.50 o -4 1 1 0.02 0.26 0.12 o -3 1 1 26.25 26.04 0.60 o -2 1 1 419.42 407.10 8.92 o -1 1 1 0.98 -0.21 0.21 o 0 1 1 10.64 5.18 0.21 o 1 1 1 9.00 10.14 0.76 o 2 1 1 300.54 306.65 4.32 o 3 1 1 6.58 6.14 0.30 o 4 1 1 0.56 0.68 0.17 o 5 1 1 0.30 0.97 0.26 o 6 1 1 45.73 40.80 1.60 o 7 1 1 0.14 1.23 0.45 o -7 2 1 19.69 18.35 1.27 o -6 2 1 5.67 5.20 0.62 o -5 2 1 88.50 84.21 2.00 o -4 2 1 179.78 186.04 4.01 o -3 2 1 27.93 24.40 0.78 o -2 2 1 1.10 0.47 0.19 o -1 2 1 270.10 237.89 3.63 o 0 2 1 579.15 673.05 8.48 o 1 2 1 17.34 16.70 0.44 o 2 2 1 3.73 2.36 0.23 o 3 2 1 69.10 57.77 1.39 o 4 2 1 170.13 174.25 3.63 o 5 2 1 4.76 6.03 0.59 o 6 2 1 5.45 5.92 0.68 o -6 3 1 139.33 137.43 4.63 o -5 3 1 16.29 14.77 0.91 o -4 3 1 0.64 1.78 0.36 o -3 3 1 42.47 37.45 1.02 o -2 3 1 707.19 760.77 12.38 o -1 3 1 0.68 1.34 0.28 o 0 3 1 27.83 30.74 0.98 o 1 3 1 18.11 16.21 0.73 o 2 3 1 558.30 569.30 8.32 o 3 3 1 14.25 15.02 0.98 o 4 3 1 3.96 4.90 0.49 o 5 3 1 0.34 1.07 0.31 o 6 3 1 162.74 179.18 8.93 o -3 4 1 19.08 25.76 1.58 o -2 4 1 0.20 1.34 0.38 o -1 4 1 147.59 192.59 3.93 o 0 4 1 267.17 231.90 4.53 o 1 4 1 7.71 10.60 0.68 o 2 4 1 2.16 7.99 0.74 o 3 4 1 57.17 71.87 3.14 o -7 0 2 268.73 262.89 6.95 o -6 0 2 1081.00 1107.02 35.00 o -5 0 2 27.73 31.20 1.49 o -4 0 2 2541.45 2616.18 45.40 o -3 0 2 272.93 280.41 5.32 o -2 0 2 8783.92 7639.79 169.14 o -1 0 2 3193.46 3216.19 73.47 o 0 0 2 2231.66 2333.77 86.50 o 1 0 2 1158.04 1245.15 21.94 o 2 0 2 2004.42 1942.80 34.18 o 3 0 2 908.54 954.04 17.02 o 4 0 2 1061.06 1032.26 36.30 o 5 0 2 435.25 446.17 10.42 o 6 0 2 949.32 968.35 21.47 o 7 0 2 10.83 11.39 1.32 o -8 1 2 309.55 302.14 12.25 o -7 1 2 2440.54 2516.25 52.50 o -6 1 2 80.54 81.54 2.27 o -5 1 2 51.84 49.85 1.51 o -4 1 2 500.95 481.35 6.92 o -3 1 2 8792.48 9046.01 115.92 o -2 1 2 42.16 37.07 2.54 o -1 1 2 2670.43 2834.83 35.90 o 0 1 2 5521.35 6085.84 101.62 o 1 1 2 2802.56 2711.39 34.85 o 2 1 2 1266.03 1424.20 19.05 o 3 1 2 1986.69 1940.78 30.32 o 4 1 2 2501.57 2490.15 33.32 o 5 1 2 972.63 955.08 17.13 o 6 1 2 814.61 840.64 15.52 o 7 1 2 1335.64 1336.51 24.30 o -7 2 2 153.34 143.35 4.32 o -6 2 2 711.68 732.55 13.83 o -5 2 2 71.53 71.31 2.03 o -4 2 2 1202.00 1221.52 18.76 o -3 2 2 143.06 142.88 2.57 o -2 2 2 3820.50 3930.41 55.07 o -1 2 2 1118.63 1173.49 16.15 o 0 2 2 775.32 818.55 10.28 o 1 2 2 464.33 476.14 6.12 o 2 2 2 1412.00 1342.63 35.05 o 3 2 2 498.96 485.19 7.88 o 4 2 2 424.58 421.54 7.13 o 5 2 2 294.71 282.12 5.81 o 6 2 2 641.83 589.55 23.79 o -6 3 2 79.24 77.84 3.09 o -5 3 2 9.80 9.71 0.81 o -4 3 2 210.38 208.64 4.59 o -3 3 2 2065.36 2049.74 37.80 o -2 3 2 28.71 32.00 1.09 o -1 3 2 535.61 531.18 8.86 o 0 3 2 1021.47 1028.92 16.45 o 1 3 2 828.46 834.32 13.50 o 2 3 2 183.41 178.19 3.03 o 3 3 2 680.55 668.99 10.76 o 4 3 2 844.67 835.29 13.41 o 5 3 2 329.97 323.38 6.87 o -4 4 2 238.80 210.57 6.40 o -3 4 2 45.43 50.79 2.89 o -2 4 2 804.58 808.37 16.08 o -1 4 2 340.29 355.39 6.44 o 0 4 2 107.10 115.85 4.53 o 1 4 2 123.88 120.66 2.76 o 2 4 2 458.89 466.68 9.29 o 3 4 2 189.53 203.60 5.43 o -8 1 3 3.42 3.14 0.83 o -7 1 3 7.65 8.93 0.87 o -6 1 3 4.63 4.98 0.56 o -5 1 3 9.75 8.12 0.46 o -4 1 3 14.01 10.53 0.40 o -3 1 3 9.20 11.22 0.33 o -2 1 3 31.69 26.21 0.59 o -1 1 3 33.75 27.17 0.51 o 0 1 3 0.77 -0.33 0.33 o 1 1 3 5.88 4.01 0.24 o 2 1 3 1.93 1.11 0.20 o 3 1 3 0.56 2.02 0.23 o 4 1 3 0.76 0.68 0.13 o 5 1 3 0.00 0.00 0.22 o 6 1 3 2.10 1.56 0.37 o 7 1 3 1.40 3.14 0.67 o -7 2 3 3.12 4.74 0.60 o -6 2 3 0.30 2.41 0.72 o -5 2 3 72.82 65.77 1.91 o -4 2 3 29.19 28.73 1.25 o -3 2 3 0.04 0.81 0.18 o -2 2 3 7.58 3.54 0.29 o -1 2 3 48.42 41.36 0.76 o 0 2 3 3.18 3.97 0.21 o 1 2 3 15.73 10.17 0.35 o 2 2 3 12.77 8.44 0.50 o 3 2 3 12.91 10.93 0.57 o 4 2 3 0.34 0.35 0.23 o 5 2 3 56.62 48.74 2.96 o 6 2 3 12.34 11.43 1.06 o -6 3 3 17.04 17.53 1.27 o -5 3 3 32.06 33.20 1.70 o -4 3 3 50.04 53.27 1.54 o -3 3 3 18.51 16.20 0.74 o -2 3 3 54.75 55.59 1.24 o -1 3 3 30.60 34.33 1.45 o 0 3 3 20.05 21.07 0.81 o 1 3 3 7.98 8.54 0.52 o 2 3 3 8.44 8.04 0.48 o 3 3 3 1.41 1.14 0.26 o 4 3 3 4.76 6.39 0.58 o 5 3 3 0.09 0.47 0.33 o -4 4 3 21.58 20.70 1.43 o -3 4 3 0.56 4.20 0.84 o -2 4 3 1.29 9.91 1.17 o -1 4 3 29.02 30.75 1.46 o 0 4 3 1.59 0.32 0.29 o 1 4 3 21.58 31.82 1.31 o 2 4 3 5.83 13.37 0.84 o 3 4 3 6.07 8.26 0.83 o -6 0 4 1127.54 1119.43 20.27 o -5 0 4 100.74 97.35 2.31 o -4 0 4 6508.44 6635.02 121.61 o -3 0 4 11542.67 11340.49 333.94 o -2 0 4 2074.49 1978.30 34.77 o -1 0 4 718.93 771.71 17.36 o 0 0 4 12377.86 11895.59 710.22 o 1 0 4 4982.56 4925.81 151.25 o 2 0 4 1109.08 1145.22 20.26 o 3 0 4 96.52 84.20 5.62 o 4 0 4 5470.65 5520.51 113.37 o 5 0 4 343.17 345.54 8.64 o 6 0 4 172.90 180.84 5.36 o 7 0 4 65.06 65.39 3.63 o -7 1 4 52.99 47.94 1.66 o -6 1 4 65.25 63.63 2.11 o -5 1 4 610.91 606.34 9.90 o -4 1 4 1239.50 1280.86 17.23 o -3 1 4 100.96 97.29 1.71 o -2 1 4 209.62 178.87 2.71 o -1 1 4 662.34 512.04 6.52 o 0 1 4 31.16 19.61 0.52 o 1 1 4 763.56 775.78 9.72 o 2 1 4 141.70 117.70 2.00 o 3 1 4 2300.08 2240.08 29.91 o 4 1 4 36.22 34.22 1.04 o 5 1 4 1704.66 1734.01 37.24 o 6 1 4 210.84 204.24 5.05 o -7 2 4 862.23 885.00 20.71 o -6 2 4 722.83 720.17 16.92 o -5 2 4 43.23 43.82 1.55 o -4 2 4 3077.03 3042.29 46.88 o -3 2 4 4577.14 4557.86 62.10 o -2 2 4 1073.44 1020.82 24.31 o -1 2 4 229.77 230.60 3.15 o 0 2 4 5090.88 5341.06 75.95 o 1 2 4 2026.27 2054.91 27.89 o 2 2 4 508.09 482.91 10.61 o 3 2 4 77.12 77.14 3.50 o 4 2 4 2896.30 2798.72 46.48 o 5 2 4 238.71 217.54 5.17 o 6 2 4 90.85 88.09 2.75 o -6 3 4 3.56 4.22 0.70 o -5 3 4 325.34 351.65 8.45 o -4 3 4 372.28 366.91 6.54 o -3 3 4 22.75 22.33 0.95 o -2 3 4 138.49 141.65 6.73 o -1 3 4 487.93 503.98 8.49 o 0 3 4 21.64 23.94 0.88 o 1 3 4 258.41 257.62 4.70 o 2 3 4 169.52 178.30 3.40 o 3 3 4 764.44 760.84 12.24 o 4 3 4 4.93 7.07 0.70 o 5 3 4 685.52 641.24 15.15 o -4 4 4 627.96 613.63 15.32 o -3 4 4 898.62 884.17 17.48 o -2 4 4 267.75 268.12 6.28 o -1 4 4 37.91 34.89 1.58 o 0 4 4 849.47 865.88 17.20 o 1 4 4 457.75 460.69 9.19 o 2 4 4 120.76 117.04 3.11 o 3 4 4 38.63 35.23 1.50 o -8 1 5 0.00 0.17 0.50 o -7 1 5 4.75 6.99 0.73 o -6 1 5 40.10 35.83 1.16 o -5 1 5 19.24 15.39 0.63 o -4 1 5 0.34 0.67 0.11 o -3 1 5 18.13 21.70 0.46 o -2 1 5 239.44 238.92 3.64 o -1 1 5 49.52 51.35 1.28 o 0 1 5 0.07 -0.17 0.17 o 1 1 5 63.44 69.86 1.26 o 2 1 5 174.40 156.26 2.55 o 3 1 5 19.81 17.95 0.59 o 4 1 5 7.64 6.65 0.52 o 5 1 5 9.24 12.62 1.00 o 6 1 5 15.91 15.81 1.70 o -7 2 5 0.24 1.26 0.36 o -6 2 5 0.68 0.72 0.29 o -5 2 5 63.86 59.75 1.61 o -4 2 5 92.16 104.12 2.39 o -3 2 5 16.83 19.36 0.77 o -2 2 5 5.39 4.67 0.45 o -1 2 5 232.68 210.58 7.25 o 0 2 5 310.75 337.11 5.33 o 1 2 5 17.63 20.28 0.59 o 2 2 5 3.33 3.29 0.36 o 3 2 5 192.50 177.92 3.46 o 4 2 5 50.37 50.67 1.73 o 5 2 5 7.78 7.17 0.78 o 6 2 5 3.32 3.80 1.49 o -6 3 5 141.73 142.02 3.62 o -5 3 5 53.37 57.19 1.68 o -4 3 5 1.13 1.67 0.33 o -3 3 5 34.68 29.68 1.08 o -2 3 5 486.43 523.46 8.84 o -1 3 5 74.27 74.92 2.26 o 0 3 5 0.02 0.41 0.18 o 1 3 5 110.24 102.60 2.59 o 2 3 5 396.80 417.44 7.04 o 3 3 5 50.82 51.62 1.53 o 4 3 5 18.87 19.55 1.05 o 5 3 5 29.90 25.92 2.64 o -4 4 5 70.97 41.48 2.73 o -3 4 5 7.77 4.55 0.70 o -2 4 5 3.74 5.94 1.21 o -1 4 5 149.15 182.46 4.72 o 0 4 5 162.44 142.71 4.65 o 1 4 5 9.48 6.31 0.68 o 2 4 5 0.37 0.63 0.25 o 3 4 5 173.34 218.22 8.27 o -7 0 6 260.89 260.00 6.86 o -6 0 6 409.12 413.63 9.95 o -5 0 6 271.34 296.50 6.63 o -4 0 6 7496.54 7569.40 137.87 o -3 0 6 189.35 202.59 3.98 o -2 0 6 3110.89 3030.95 53.65 o -1 0 6 282.36 362.23 6.75 o 0 0 6 11569.69 11199.51 311.94 o 1 0 6 1480.28 1695.39 29.85 o 2 0 6 3972.42 3854.36 104.05 o 3 0 6 23.64 23.28 1.22 o 4 0 6 720.18 719.43 16.23 o 5 0 6 0.86 1.28 0.42 o 6 0 6 642.16 655.40 15.53 o -8 1 6 6.57 7.59 1.32 o -7 1 6 1649.80 1791.40 40.08 o -6 1 6 299.63 315.61 6.34 o -5 1 6 118.76 113.08 2.39 o -4 1 6 545.15 556.72 8.71 o -3 1 6 10027.68 9890.67 221.65 o -2 1 6 555.76 676.98 9.48 o -1 1 6 958.57 1042.04 14.27 o 0 1 6 545.98 531.26 6.81 o 1 1 6 12578.55 11972.63 233.50 o 2 1 6 59.01 63.55 3.30 o 3 1 6 2292.14 2285.76 33.58 o 4 1 6 892.14 895.89 14.03 o 5 1 6 1809.09 1814.88 32.01 o 6 1 6 36.88 37.26 2.87 o -7 2 6 170.68 169.84 4.14 o -6 2 6 257.49 255.33 4.88 o -5 2 6 258.71 264.62 4.90 o -4 2 6 3648.72 3610.37 55.55 o -3 2 6 87.81 84.65 4.02 o -2 2 6 1498.38 1421.24 34.36 o -1 2 6 5.63 11.22 0.86 o 0 2 6 4559.38 4493.23 56.33 o 1 2 6 441.63 451.88 8.43 o 2 2 6 1999.03 1968.52 29.83 o 3 2 6 54.17 52.53 1.46 o 4 2 6 397.28 379.35 7.69 o 5 2 6 1.77 3.16 0.52 o -6 3 6 181.45 185.71 4.45 o -5 3 6 50.25 45.73 1.51 o -4 3 6 189.75 184.06 3.79 o -3 3 6 2397.84 2401.55 38.33 o -2 3 6 12.22 16.91 0.75 o -1 3 6 158.47 162.83 5.63 o 0 3 6 272.80 278.60 5.04 o 1 3 6 2916.42 2882.09 50.76 o 2 3 6 0.81 8.22 1.11 o 3 3 6 667.68 644.38 10.63 o 4 3 6 460.22 432.64 8.63 o -4 4 6 790.42 735.09 27.96 o -3 4 6 19.75 24.11 2.91 o -2 4 6 313.70 301.22 6.94 o -1 4 6 81.18 102.16 3.33 o 0 4 6 721.57 715.82 17.31 o 1 4 6 35.34 36.10 4.13 o 2 4 6 442.00 412.20 8.52 o -8 1 7 12.82 14.06 1.15 o -7 1 7 12.26 16.98 1.24 o -6 1 7 7.08 6.57 0.70 o -5 1 7 1.56 1.46 0.28 o -4 1 7 59.95 51.93 1.14 o -3 1 7 92.36 92.91 2.55 o -2 1 7 22.01 21.51 0.61 o -1 1 7 18.18 19.88 0.50 o 0 1 7 45.97 35.22 1.14 o 1 1 7 53.19 56.57 1.21 o 2 1 7 7.48 7.83 0.53 o 3 1 7 7.16 10.62 0.69 o 4 1 7 3.84 4.47 0.51 o 5 1 7 12.84 15.46 1.08 o -7 2 7 2.67 3.45 0.56 o -6 2 7 18.39 22.44 0.96 o -5 2 7 213.99 205.31 4.02 o -4 2 7 22.76 21.68 1.00 o -3 2 7 24.63 21.55 0.82 o -2 2 7 49.49 53.33 1.37 o -1 2 7 388.88 367.84 5.29 o 0 2 7 19.78 20.94 0.60 o 1 2 7 111.57 100.96 2.02 o 2 2 7 0.02 0.50 0.19 o 3 2 7 130.89 122.05 3.09 o 4 2 7 14.36 14.90 0.97 o 5 2 7 35.90 33.95 1.58 o -6 3 7 23.95 25.39 1.24 o -5 3 7 4.50 6.34 0.62 o -4 3 7 164.89 176.68 3.69 o -3 3 7 168.34 162.06 3.40 o -2 3 7 49.22 50.17 1.43 o -1 3 7 32.99 32.57 1.65 o 0 3 7 116.90 122.28 3.93 o 1 3 7 106.68 98.89 2.62 o 2 3 7 21.10 20.90 0.91 o 3 3 7 21.85 18.82 1.38 o 4 3 7 13.77 13.52 0.98 o -4 4 7 17.98 13.86 2.64 o -3 4 7 21.73 29.68 1.50 o -2 4 7 26.33 15.88 1.12 o -1 4 7 246.17 291.00 8.14 o 0 4 7 17.72 19.01 1.43 o 1 4 7 97.05 120.92 4.32 o -8 0 8 3.83 4.13 1.16 o -7 0 8 1121.28 1178.64 42.23 o -6 0 8 5136.22 5283.57 114.37 o -5 0 8 13.11 13.10 0.85 o -4 0 8 704.21 624.38 31.16 o -3 0 8 1737.73 1751.38 30.41 o -2 0 8 7020.31 6344.33 115.27 o -1 0 8 1.28 1.83 0.27 o 0 0 8 1249.36 1199.10 21.35 o 1 0 8 2414.50 2481.75 54.50 o 2 0 8 1215.85 1262.59 27.01 o 3 0 8 694.24 695.15 15.71 o 4 0 8 473.09 472.06 11.41 o 5 0 8 229.03 234.79 6.69 o -8 1 8 48.83 50.52 2.37 o -7 1 8 1345.65 1394.27 26.26 o -6 1 8 41.97 41.10 2.49 o -5 1 8 1163.82 1147.74 21.55 o -4 1 8 3.29 4.18 0.42 o -3 1 8 960.08 919.69 14.07 o -2 1 8 179.84 177.88 2.89 o -1 1 8 3075.84 2991.89 36.60 o 0 1 8 698.35 673.31 8.64 o 1 1 8 197.02 195.76 4.13 o 2 1 8 1577.80 1530.50 22.88 o 3 1 8 1726.49 1767.89 26.50 o 4 1 8 102.05 105.23 2.57 o 5 1 8 27.33 28.77 1.51 o -7 2 8 743.41 762.66 15.37 o -6 2 8 2989.46 2991.33 46.46 o -5 2 8 0.93 3.53 0.71 o -4 2 8 357.34 356.23 6.33 o -3 2 8 961.04 962.77 15.53 o -2 2 8 3381.70 3440.45 53.01 o -1 2 8 3.54 5.28 0.38 o 0 2 8 674.87 632.60 22.69 o 1 2 8 1241.04 1190.66 16.28 o 2 2 8 704.81 676.67 13.08 o 3 2 8 332.56 325.84 6.67 o 4 2 8 324.37 310.14 8.06 o -6 3 8 18.31 18.55 1.04 o -5 3 8 479.65 463.35 8.26 o -4 3 8 29.75 37.23 2.76 o -3 3 8 220.21 228.78 4.50 o -2 3 8 106.98 108.05 2.51 o -1 3 8 1068.17 1104.25 21.10 o 0 3 8 260.04 263.14 7.23 o 1 3 8 24.75 26.77 1.98 o 2 3 8 599.28 589.46 9.79 o 3 3 8 753.17 711.02 13.24 o -3 4 8 305.88 299.82 7.11 o -2 4 8 714.55 721.05 14.73 o -1 4 8 12.69 16.82 1.31 o 0 4 8 160.38 153.80 5.12 o -8 1 9 19.60 18.88 1.12 o -7 1 9 0.33 0.50 0.29 o -6 1 9 8.45 8.11 0.77 o -5 1 9 11.50 10.51 0.75 o -4 1 9 40.45 38.16 0.94 o -3 1 9 0.49 1.25 0.19 o -2 1 9 14.48 12.79 0.83 o -1 1 9 26.21 21.39 0.88 o 0 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